{"id":"https://openalex.org/W2052354229","doi":"https://doi.org/10.3390/computation1010001","title":"Effect of Isotopic Substitution on Elementary Processes in Dye-Sensitized Solar Cells: Deuterated Amino-Phenyl Acid Dyes on TiO2","display_name":"Effect of Isotopic Substitution on Elementary Processes in Dye-Sensitized Solar Cells: Deuterated Amino-Phenyl Acid Dyes on TiO2","publication_year":2013,"publication_date":"2013-03-11","ids":{"openalex":"https://openalex.org/W2052354229","doi":"https://doi.org/10.3390/computation1010001","mag":"2052354229"},"language":"en","primary_location":{"id":"doi:10.3390/computation1010001","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation1010001","pdf_url":"https://www.mdpi.com/2079-3197/1/1/1/pdf?version=1363011105","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/1/1/1/pdf?version=1363011105","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5042357207","display_name":"Sergei Manzhos","orcid":"https://orcid.org/0000-0001-8172-7903"},"institutions":[{"id":"https://openalex.org/I165932596","display_name":"National University of Singapore","ror":"https://ror.org/01tgyzw49","country_code":"SG","type":"education","lineage":["https://openalex.org/I165932596"]},{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP","SG"],"is_corresponding":true,"raw_author_name":"Sergei Manzhos","raw_affiliation_strings":["Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Blk EA, #07-08, 9 Engineering Drive 1, Singapore 117576, Singapore","university of Tokyo;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Blk EA, #07-08, 9 Engineering Drive 1, Singapore 117576, Singapore","institution_ids":["https://openalex.org/I165932596"]},{"raw_affiliation_string":"university of Tokyo;","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087601518","display_name":"Hiroshi Segawa","orcid":"https://orcid.org/0000-0001-8076-9722"},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroshi Segawa","raw_affiliation_strings":["Research Center for Advanced Science and Technology (RCAST), The University of Tokyo,  4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan","Research Center for Advanced Science and Technology (RCAST), The University of Tokyo, 4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Center for Advanced Science and Technology (RCAST), The University of Tokyo,  4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"Research Center for Advanced Science and Technology (RCAST), The University of Tokyo, 4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5056233837","display_name":"Koichi Yamashita","orcid":"https://orcid.org/0000-0002-6226-3194"},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Koichi Yamashita","raw_affiliation_strings":["Department of Chemical System Engineering, School of Engineering, University of Tokyo,  7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan","Department of Chemical System Engineering, School of Engineering, University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical System Engineering, School of Engineering, University of Tokyo,  7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"Department of Chemical System Engineering, School of Engineering, University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan","institution_ids":["https://openalex.org/I74801974"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5042357207"],"corresponding_institution_ids":["https://openalex.org/I165932596","https://openalex.org/I74801974"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":0.5152,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.68701813,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"1","issue":"1","first_page":"1","last_page":"15"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10078","display_name":"Advanced Photocatalysis Techniques","score":0.98089998960495,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9771999716758728,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/deuterium","display_name":"Deuterium","score":0.7484540939331055},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6591842770576477},{"id":"https://openalex.org/keywords/dye-sensitized-solar-cell","display_name":"Dye-sensitized solar cell","score":0.5979080200195312},{"id":"https://openalex.org/keywords/anatase","display_name":"Anatase","score":0.5871240496635437},{"id":"https://openalex.org/keywords/absorption","display_name":"Absorption (acoustics)","score":0.5133253931999207},{"id":"https://openalex.org/keywords/photochemistry","display_name":"Photochemistry","score":0.4975164234638214},{"id":"https://openalex.org/keywords/adsorption","display_name":"Adsorption","score":0.4890928864479065},{"id":"https://openalex.org/keywords/kinetic-isotope-effect","display_name":"Kinetic isotope effect","score":0.46315068006515503},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.46294131875038147},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.4104458689689636},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.30987006425857544},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.18132564425468445},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.177372008562088},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.11900022625923157},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11619269847869873},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.10294896364212036},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.0958615243434906},{"id":"https://openalex.org/keywords/photocatalysis","display_name":"Photocatalysis","score":0.08494323492050171}],"concepts":[{"id":"https://openalex.org/C58364064","wikidata":"https://www.wikidata.org/wiki/Q102296","display_name":"Deuterium","level":2,"score":0.7484540939331055},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6591842770576477},{"id":"https://openalex.org/C48421929","wikidata":"https://www.wikidata.org/wiki/Q81121","display_name":"Dye-sensitized solar cell","level":4,"score":0.5979080200195312},{"id":"https://openalex.org/C2777402863","wikidata":"https://www.wikidata.org/wiki/Q413357","display_name":"Anatase","level":4,"score":0.5871240496635437},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.5133253931999207},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.4975164234638214},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.4890928864479065},{"id":"https://openalex.org/C69928629","wikidata":"https://www.wikidata.org/wiki/Q1386472","display_name":"Kinetic isotope effect","level":3,"score":0.46315068006515503},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.46294131875038147},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4104458689689636},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.30987006425857544},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.18132564425468445},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.177372008562088},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.11900022625923157},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11619269847869873},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.10294896364212036},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0958615243434906},{"id":"https://openalex.org/C65165184","wikidata":"https://www.wikidata.org/wiki/Q218831","display_name":"Photocatalysis","level":3,"score":0.08494323492050171},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.0},{"id":"https://openalex.org/C68801617","wikidata":"https://www.wikidata.org/wiki/Q162908","display_name":"Electrolyte","level":3,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3390/computation1010001","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation1010001","pdf_url":"https://www.mdpi.com/2079-3197/1/1/1/pdf?version=1363011105","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},{"id":"pmh:oai:scholarbank.nus.edu.sg:10635/182056","is_oa":true,"landing_page_url":"https://scholarbank.nus.edu.sg/handle/10635/182056","pdf_url":null,"source":{"id":"https://openalex.org/S7407052290","display_name":"National University of Singapore","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Unpaywall 20201031","raw_type":"Article"},{"id":"pmh:oai:doaj.org/article:1fea4e3dc48c4e5f98e949f354110a76","is_oa":true,"landing_page_url":"https://doaj.org/article/1fea4e3dc48c4e5f98e949f354110a76","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, Vol 1, Iss 1, Pp 1-15 (2013)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.3390/computation1010001","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation1010001","pdf_url":"https://www.mdpi.com/2079-3197/1/1/1/pdf?version=1363011105","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.5799999833106995}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2052354229.pdf","grobid_xml":"https://content.openalex.org/works/W2052354229.grobid-xml"},"referenced_works_count":57,"referenced_works":["https://openalex.org/W1966661449","https://openalex.org/W1967064178","https://openalex.org/W1978476904","https://openalex.org/W1981368803","https://openalex.org/W1982163703","https://openalex.org/W1984149253","https://openalex.org/W1991946967","https://openalex.org/W2000799213","https://openalex.org/W2005344120","https://openalex.org/W2005843069","https://openalex.org/W2008498887","https://openalex.org/W2014047431","https://openalex.org/W2014515645","https://openalex.org/W2016147854","https://openalex.org/W2017588499","https://openalex.org/W2018865520","https://openalex.org/W2019863190","https://openalex.org/W2020155085","https://openalex.org/W2029366899","https://openalex.org/W2037561089","https://openalex.org/W2040059419","https://openalex.org/W2040792570","https://openalex.org/W2043158586","https://openalex.org/W2045596260","https://openalex.org/W2045720837","https://openalex.org/W2047573257","https://openalex.org/W2051551970","https://openalex.org/W2053802808","https://openalex.org/W2065273858","https://openalex.org/W2070417916","https://openalex.org/W2075137937","https://openalex.org/W2077188122","https://openalex.org/W2077809700","https://openalex.org/W2078228219","https://openalex.org/W2080043968","https://openalex.org/W2081718018","https://openalex.org/W2083622774","https://openalex.org/W2084750931","https://openalex.org/W2085336591","https://openalex.org/W2093859757","https://openalex.org/W2103067660","https://openalex.org/W2104198521","https://openalex.org/W2109340090","https://openalex.org/W2116327492","https://openalex.org/W2123323160","https://openalex.org/W2124823235","https://openalex.org/W2128496582","https://openalex.org/W2134686059","https://openalex.org/W2141704677","https://openalex.org/W2151003478","https://openalex.org/W2230728100","https://openalex.org/W2327314992","https://openalex.org/W2333898961","https://openalex.org/W3124361461","https://openalex.org/W6670786049","https://openalex.org/W6675649893","https://openalex.org/W6967013519"],"related_works":["https://openalex.org/W2725220435","https://openalex.org/W1504075764","https://openalex.org/W1999436281","https://openalex.org/W1848696798","https://openalex.org/W2096555896","https://openalex.org/W1518029896","https://openalex.org/W2012647383","https://openalex.org/W2009539630","https://openalex.org/W4253065726","https://openalex.org/W2071483687"],"abstract_inverted_index":{"We":[0,195],"present":[1,246],"the":[2,7,13,27,37,76,88,92,105,108,118,128,134,146,171,177,180,198,202,214,224,228,245],"first":[3],"computational":[4],"study":[5,26],"of":[6,9,15,29,54,80,87,91,99,179,201,216,227],"effects":[8],"isotopic":[10,144],"substitution":[11],"on":[12,31,52,75,117,220],"operation":[14,215],"dye-sensitized":[16],"solar":[17,109],"cells.":[18,113],"Ab":[19],"initio":[20],"molecular":[21,69],"dynamics":[22,115,167,200],"is":[23,137,141,188,232],"used":[24],"to":[25,43,121,150,154,170,176,183,241],"effect":[28,116,187],"deuteration":[30],"light":[32],"absorption,":[33],"dye":[34,172,252],"adsorption":[35],"dynamics,":[36],"averaged":[38,129],"over":[39],"vibrations":[40],"driving":[41,119,148,263],"force":[42,120,149],"injection":[44,122,151],"(\u2206Gi)":[45],"and":[46,62,70,123,131,153,192],"regeneration":[47,155,253],"(\u2206Gr),":[48],"as":[49,51],"well":[50],"promotion":[53],"electron":[55],"back-donation":[56],"in":[57,67,111,244],"dyes":[58],"NK1":[59],"(2E,4E-2-cyano-5-(4-dimethylaminophenyl)penta-2,4-dienoic":[60],"acid)":[61,65],"NK7":[63],"(2E,4E-2-cyano-5-(4-diphenylaminophenyl)penta-2,4-dienoic":[64],"adsorbed":[66],"monodentate":[68],"bidentate":[71],"bridging":[72],"dissociative":[73],"configurations":[74],"anatase":[77],"(101)":[78],"surface":[79],"TiO2.":[81],"Deuteration":[82],"causes":[83],"a":[84],"red":[85],"shift":[86],"absorption":[89],"spectrum":[90,110],"dye/TiO2":[93],"complex":[94],"by":[95,158,207,254],"about":[96,160],"5%":[97],"(dozens":[98],"nm),":[100],"which":[101],"can":[102],"noticeably":[103],"affect":[104,251],"overlap":[106],"with":[107],"real":[112],"The":[114,165],"recombination":[124,169],"(the":[125],"difference":[126],"between":[127],"&lt;\u2206Gi,r&gt;":[130],"\u2206Gi,requil":[132],"at":[133,261],"equilibrium":[135],"configuration)":[136],"strong,":[138],"yet":[139,185],"there":[140],"surprisingly":[142],"little":[143],"effect:":[145],"average":[147],"&lt;\u2206Gi&gt;":[152],"&lt;\u2206Gr&gt;":[156],"changes":[157],"only":[159],"10":[161],"meV":[162],"upon":[163],"deuteration.":[164],"nuclear":[166,199,248],"enhance":[168],"ground":[173,229],"state":[174,230],"due":[175],"approach":[178],"electron-donating":[181],"group":[182],"TiO2,":[184],"this":[186],"similar":[189],"for":[190,213],"deuterated":[191],"non-deuterated":[193],"dyes.":[194,222],"conclude":[196],"that":[197],"C-H(D)":[203],"bonds,":[204],"mostly":[205],"affected":[206],"deuteration,":[208],"might":[209],"not":[210],"be":[211],"important":[212],"photoelectrochemical":[217],"cells":[218],"based":[219],"organic":[221],"As":[223],"expectation":[225],"value":[226,238],"energy":[231],"higher":[233],"than":[234],"its":[235],"optimum":[236],"geometry":[237],"(by":[239],"up":[240],"0.1":[242],"eV":[243],"case),":[247],"motions":[249],"will":[250],"recently":[255],"proposed":[256],"redox":[257],"shuttle-dye":[258],"combinations":[259],"operating":[260],"low":[262],"forces.":[264]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":2}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
